(2s,4s)-4-Hydroxynorvaline

Details

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Internal ID e4b3bbce-99f8-4447-9390-720391d4c48f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids
IUPAC Name (2S,4S)-2-amino-4-hydroxypentanoic acid
SMILES (Canonical) CC(CC(C(=O)O)N)O
SMILES (Isomeric) C[C@@H](C[C@@H](C(=O)O)N)O
InChI InChI=1S/C5H11NO3/c1-3(7)2-4(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3-,4-/m0/s1
InChI Key SBRVJFMQKPUAGQ-IMJSIDKUSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C5H11NO3
Molecular Weight 133.15 g/mol
Exact Mass 133.07389321 g/mol
Topological Polar Surface Area (TPSA) 83.60 Ų
XlogP -3.30
Atomic LogP (AlogP) -0.83
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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AKOS006341862

2D Structure

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2D Structure of (2s,4s)-4-Hydroxynorvaline

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9586 95.86%
Caco-2 - 0.9469 94.69%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Lysosomes 0.4901 49.01%
OATP2B1 inhibitior - 0.8419 84.19%
OATP1B1 inhibitior + 0.9624 96.24%
OATP1B3 inhibitior + 0.9313 93.13%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9510 95.10%
P-glycoprotein inhibitior - 0.9846 98.46%
P-glycoprotein substrate - 0.9685 96.85%
CYP3A4 substrate - 0.7893 78.93%
CYP2C9 substrate - 0.5969 59.69%
CYP2D6 substrate - 0.7751 77.51%
CYP3A4 inhibition - 0.9606 96.06%
CYP2C9 inhibition - 0.9518 95.18%
CYP2C19 inhibition - 0.9588 95.88%
CYP2D6 inhibition - 0.9437 94.37%
CYP1A2 inhibition - 0.9263 92.63%
CYP2C8 inhibition - 0.9943 99.43%
CYP inhibitory promiscuity - 0.9871 98.71%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.7097 70.97%
Eye corrosion - 0.9795 97.95%
Eye irritation - 0.8667 86.67%
Skin irritation - 0.8157 81.57%
Skin corrosion - 0.8566 85.66%
Ames mutagenesis - 0.7828 78.28%
Human Ether-a-go-go-Related Gene inhibition - 0.8909 89.09%
Micronuclear + 0.5100 51.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.9384 93.84%
Respiratory toxicity - 0.6778 67.78%
Reproductive toxicity - 0.8000 80.00%
Mitochondrial toxicity - 0.7875 78.75%
Nephrotoxicity - 0.8204 82.04%
Acute Oral Toxicity (c) III 0.5737 57.37%
Estrogen receptor binding - 0.8957 89.57%
Androgen receptor binding - 0.8497 84.97%
Thyroid receptor binding - 0.8669 86.69%
Glucocorticoid receptor binding - 0.8860 88.60%
Aromatase binding - 0.9175 91.75%
PPAR gamma - 0.8543 85.43%
Honey bee toxicity - 0.9865 98.65%
Biodegradation + 0.8500 85.00%
Crustacea aquatic toxicity - 0.9500 95.00%
Fish aquatic toxicity - 0.9445 94.45%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.84% 96.09%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 92.62% 92.29%
CHEMBL2581 P07339 Cathepsin D 92.44% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 87.56% 83.82%
CHEMBL221 P23219 Cyclooxygenase-1 87.33% 90.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.91% 96.47%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.23% 96.95%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.93% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.00% 99.17%
CHEMBL1907 P15144 Aminopeptidase N 80.73% 93.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.33% 93.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Lathyrus odoratus

Cross-Links

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PubChem 11105405
LOTUS LTS0177202
wikiData Q105249659